CID 3078129

1-(butylamino)-3-((5a,6,7,8,9,9a-hexahydro-2-dibenzofuranyl)oxy)-2-propanol hydrochloride

Structural Information

Molecular Formula
C19H29NO3
SMILES
CCCCNCC(COC1=CC2=C(C=C1)OC3C2CCCC3)O
InChI
InChI=1S/C19H29NO3/c1-2-3-10-20-12-14(21)13-22-15-8-9-19-17(11-15)16-6-4-5-7-18(16)23-19/h8-9,11,14,16,18,20-21H,2-7,10,12-13H2,1H3
InChIKey
MRGQKFMSXCFSBW-UHFFFAOYSA-N
Compound name
1-(5a,6,7,8,9,9a-hexahydrodibenzofuran-2-yloxy)-3-(butylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.21475 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.22203 177.5
[M+Na]+ 342.20397 180.1
[M-H]- 318.20747 180.2
[M+NH4]+ 337.24857 193.1
[M+K]+ 358.17791 177.2
[M+H-H2O]+ 302.21201 170.6
[M+HCOO]- 364.21295 192.7
[M+CH3COO]- 378.22860 209.2
[M+Na-2H]- 340.18942 179.3
[M]+ 319.21420 177.2
[M]- 319.21530 177.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.